4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}azepane

• ChemBase ID: 330687
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2CCNCCC2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CCNCCC1
• InChI: InChI=1S/C22H30N4O2/c1-28-19-6-2-4-18(14-19)20-15-24-25-21(20)16-8-12-26(13-9-16)22(27)17-5-3-10-23-11-7-17/h2,4,6,14-17,23H,3,5,7-13H2,1H3,(H,24,25)
• InChIKey: FBNKQUBHWBRAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}azepane
• IUPAC Traditional name: 4-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}azepane
• Synonyms: 4-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)azepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3618568
• LogD (pH = 7.4): -0.9746506
• Log P: 1.872185
• Molar Refractivity: 111.3188 cm^3
• Polarizability: 43.987164 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.32
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4